SID26736106

ID: ALA1411202

Chembl Id: CHEMBL1411202

PubChem CID: 16749997

Max Phase: Preclinical

Molecular Formula: C21H16N2O2S

Molecular Weight: 360.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccccc1)c1cccc(-n2sc3ccccc3c2=O)c1

Standard InChI:  InChI=1S/C21H16N2O2S/c24-20(22-14-15-7-2-1-3-8-15)16-9-6-10-17(13-16)23-21(25)18-11-4-5-12-19(18)26-23/h1-13H,14H2,(H,22,24)

Standard InChI Key:  OVZKCFIPHFFYBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1411202

   3-(3-oxo-1,2-benzothiazol-2-yl)-N-(phenylmethyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.44

Molecular Weight (Monoisotopic): 360.0932

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, Millán JL, Cosford ND..  (2014)  Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1.,  24  (17): [PMID:25124115] [10.1016/j.bmcl.2014.07.013]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays